2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol

C29H29F2NO3 — CID 121410063

About 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol (PubChem CID 121410063) has the molecular formula C29H29F2NO3 and a molecular weight of 477.55 g/mol. Its IUPAC name is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol.

Molecular Properties

• Compound Name: 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
• PubChem CID: 121410063
• Molecular Formula: C29H29F2NO3
• Molecular Weight: 477.55 g/mol
• Exact Mass: 477.21
• IUPAC Name: 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol
• SMILES: CC1=C(c2ccc(F)cc2C)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
• InChI: InChI=1S/C29H29F2NO3/c1-18-13-22(31)5-9-25(18)28-19(2)26-14-23(33)6-10-27(26)35-29(28)21-3-7-24(8-4-21)34-12-11-32-16-20(15-30)17-32/h3-10,13-14,20,29,33H,11-12,15-17H2,1-2H3
• InChIKey: RBEGUPYVNYYTFY-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.55
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol?

The IUPAC name of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol (CID 121410063) is 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol.

What is the SMILES notation for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol?

The canonical SMILES for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol is CC1=C(c2ccc(F)cc2C)C(c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21.

What is the InChIKey of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol?

The InChIKey is RBEGUPYVNYYTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2NO3/c1-18-13-22(31)5-9-25(18)28-19(2)26-14-23(33)6-10-27(26)35-29(28)21-3-7-24(8-4-21)34-12-11-32-16-20(15-30)17-32/h3-10,13-14,20,29,33H,11-12,15-17H2,1-2H3.

What are the key properties of 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol?

2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol has a molecular weight of 477.55 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluoro-2-methylphenyl)-4-methyl-2H-chromen-6-ol is sourced from PubChem (CID 121410063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).